1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one

C22H24N4O4S2 — CID 134047998

About 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one

1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 134047998) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
• PubChem CID: 134047998
• Molecular Formula: C22H24N4O4S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.12
• IUPAC Name: 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
• SMILES: O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
• InChI: InChI=1S/C22H24N4O4S2/c27-21(8-7-20-23-24-22(30-20)17-9-13-31-15-17)26-12-3-4-16-14-18(5-6-19(16)26)32(28,29)25-10-1-2-11-25/h5-6,9,13-15H,1-4,7-8,10-12H2
• InChIKey: FFDVJECWGHTGHR-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 96.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The IUPAC name of 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 134047998) is 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

What is the SMILES notation for 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The canonical SMILES for 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21.

What is the InChIKey of 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The InChIKey is FFDVJECWGHTGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c27-21(8-7-20-23-24-22(30-20)17-9-13-31-15-17)26-12-3-4-16-14-18(5-6-19(16)26)32(28,29)25-10-1-2-11-25/h5-6,9,13-15H,1-4,7-8,10-12H2.

What are the key properties of 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 472.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 134047998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).